First atomset in PBE400 file s0026/md082.r
10.91109716 -12.31396681 0.56435209
0.00010346 -0.00010663 0.00025471
5.48951841 14.38892382 -19.35717538
-0.00005764 -0.00003984 -0.00020908
0.87773285 -0.56155756 -3.29270380
-0.00028192 0.00006848 -0.00028342
-8.40124045 19.98667613 5.81895371
-0.00004607 0.00005476 0.00050881
-2.76538922 -3.82509348 -7.02003541
-0.00004007 0.00007200 0.00025328
12.73714765 -18.32696394 6.59327242
-0.00001981 0.00008707 0.00028714
-0.22495589 -13.75837617 7.63095526
0.00022992 -0.00016267 -0.00007318
-5.39555755 -11.01476000 18.44579813
-0.00009243 0.00033663 0.00002223
11.36044617 23.78758336 31.26169357
-0.00020398 0.00019661 -0.00027744
-7.54878090 12.02578087 10.91286755
0.00003020 -0.00002244 0.00023185
0.71979732 2.71471368 -11.65988510
0.00011745 -0.00040924 0.00029389
2.10518162 -9.62771531 7.72402232
0.00015226 -0.00002162 0.00002953
3.53490639 6.24784002 -7.12322918
-0.00007249 0.00007414 -0.00035998
-15.26837133 -7.16909469 11.12674323
-0.00010718 0.00009550 -0.00030377
-5.34380274 -6.04035139 -26.13801089
-0.00003090 -0.00018701 -0.00023730
25.44762166 -10.00122739 21.35602406
0.00026622 -0.00011368 0.00014742
-1.57051110 -8.58507264 -9.20564074
-0.00016993 -0.00025549 -0.00029913
-15.96786922 25.46343718 -6.94082745
0.00015547 0.00018086 0.00006884
-5.58126627 11.75432331 2.38170370
0.00025217 0.00003154 0.00008101
-22.03577703 -1.44523145 3.97332298
0.00002374 0.00007582 -0.00002201
7.21108113 -8.52144890 -25.14493382
0.00024624 0.00033929 0.00025073
9.99209583 -10.87063361 5.23328948
-0.00049180 -0.00003920 0.00025800
4.21715839 9.17955970 -19.94485243
-0.00007673 -0.00010955 -0.00014592
-3.06212319 2.84019905 16.05124359
0.00004607 0.00021407 0.00040266
3.39198696 3.69155883 -3.23146984
-0.00009651 0.00026084 0.00017346
0.96223370 -15.52973460 -0.80769732
0.00002654 -0.00004639 0.00020852
-9.74681143 -11.04861970 -7.47843969
-0.00001329 -0.00014902 -0.00041659
6.53113786 10.22305330 -6.56355534
-0.00024017 -0.00040200 0.00013942
-11.48824648 -14.28277156 9.42587486
-0.00043148 0.00025816 0.00026704
10.50503995 -6.13932923 -5.62895245
-0.00010794 0.00006371 0.00017303
-26.02101636 -16.46628041 3.44751901
0.00023292 -0.00004992 -0.00035752
6.41805286 2.80483693 -12.76446369
0.00026965 0.00013922 0.00011928
6.79477377 -2.55170675 7.63765554
-0.00013057 0.00012470 0.00041778
-3.44155545 -14.78847814 11.98112773
-0.00008205 -0.00026329 -0.00024897
-10.25523132 -5.80478114 -12.54148326
0.00028644 -0.00006915 0.00019693
-5.44613689 0.26670767 5.37538753
-0.00007672 -0.00015956 -0.00006333
15.09661994 9.54270578 -1.42631103
-0.00007166 -0.00008995 -0.00024204
6.47144251 -12.00674830 9.73135805
-0.00019302 0.00025386 0.00006905
16.47342575 -19.66354935 11.56620870
0.00043543 -0.00025367 0.00016707
-20.40033309 14.00413893 -6.84863494
-0.00024065 0.00001415 -0.00005607
-0.45669810 9.41832328 -7.71998705
-0.00012209 -0.00016365 0.00000260
-17.64299617 19.21202192 -20.37261213
0.00007166 0.00007880 -0.00016949
8.94373264 6.69158887 2.65347923
0.00002524 -0.00015050 -0.00002083
3.42311250 -0.71480103 -8.31751766
-0.00030174 0.00004055 -0.00005519
-3.83372151 -0.34227714 -1.96018148
-0.00024777 -0.00016901 0.00007961
-1.93580195 -8.28405941 24.50100947
0.00030972 0.00003459 -0.00023412
-17.76193541 18.42255957 -8.51877213
0.00027223 0.00032740 -0.00026642
11.58228299 -15.35540979 -6.44787419
0.00014376 -0.00013347 -0.00036418
1.75121232 21.70780553 9.06264809
-0.00000563 0.00012412 0.00018516
-1.35104360 -5.91779701 -13.96367046
-0.00002386 0.00051592 -0.00011926
-9.62526826 15.87075419 3.62818490
0.00035859 0.00050318 -0.00003997
-7.48292122 -1.88882486 14.10676002
0.00049189 0.00004591 -0.00016801
20.45835821 -4.99161952 -18.71640333
-0.00024693 0.00001135 0.00020958
-27.08665357 6.85417314 19.36752048
0.00014625 -0.00017461 0.00019386
4.33821597 6.87708726 8.65159777
-0.00025752 0.00002019 -0.00031629
-20.22667281 3.42360990 2.88212777
0.00003931 0.00006041 0.00001100
8.40637482 3.26069793 -1.05499503
0.00011906 -0.00042110 0.00021941
-10.08277518 0.63984584 18.25362382
0.00040816 0.00022041 0.00015853
11.44874841 28.38345561 -10.80470672
-0.00028483 -0.00001580 -0.00000070
14.09135532 4.54592386 -2.21584771
-0.00028157 0.00003608 -0.00010358
17.64168475 3.10509506 1.33182979
0.00003524 -0.00018764 0.00045605
12.97745816 -3.87029918 -1.47724336
0.00010846 -0.00012468 0.00037351
-25.63950521 26.83485376 -15.69475771
-0.00020297 0.00012204 -0.00020480
10.26593673 -24.98612939 2.02521247
-0.00013300 -0.00013417 -0.00059363
9.80499667 -11.16661077 -0.41161419
0.00030791 0.00014338 0.00009767
12.66579995 -12.60932417 -0.38315960
-0.00018473 -0.00007952 0.00007117
7.10641431 13.92770728 -18.44405790
0.00049095 0.00021241 -0.00011560
4.15587916 14.46615161 -18.08421653
0.00086904 0.00005736 0.00072520
0.79321494 -0.70833457 -5.14839883
0.00024030 0.00035176 0.00019902
-0.79458432 -0.71099987 -2.49557699
0.00154496 -0.00057795 -0.00046336
-9.09794070 19.22811580 7.31912998
-0.00091496 -0.00106467 -0.00010086
-8.54158036 18.43435569 4.82161237
-0.00108300 -0.00023389 -0.00031999
-2.44341152 -5.52830539 -7.77246413
0.00095359 -0.00092072 -0.00018208
-4.45391850 -3.19276987 -7.74637948
0.00027842 0.00059600 0.00019105
12.27531650 -20.08738564 6.79695580
-0.00029994 -0.00010407 -0.00046233
11.30674586 -17.83838563 5.44107624
0.00018684 -0.00049801 -0.00122067
-0.83926977 -14.36114828 5.98458551
-0.00045805 -0.00037273 -0.00000574
1.41412750 -14.69611757 7.98213831
-0.00041000 0.00014219 0.00081704
-3.91557647 -12.11447135 18.13842441
-0.00037171 -0.00028661 -0.00047484
-4.91546928 -9.59952902 19.52813034
0.00050692 0.00108212 0.00074141
9.82804589 22.77677568 31.30350808
-0.00005726 0.00048125 -0.00011757
12.55903545 22.84210060 30.28499963
0.00072455 -0.00066583 0.00019348
-9.02791707 10.85172887 10.50321871
-0.00081081 0.00000973 -0.00000693
-7.97252456 12.58735046 12.67440037
-0.00056192 -0.00054656 -0.00006307
2.24922053 3.74985162 -11.88710214
-0.00054193 0.00000991 -0.00052712
-0.38470702 3.26982948 -13.10509943
0.00004406 -0.00136225 -0.00020722
0.98695617 -11.34114328 7.67145803
0.00014029 0.00045712 -0.00070762
1.40543276 -8.46687744 8.89077189
-0.00092205 0.00090432 -0.00047203
1.83160445 7.27476969 -7.31608706
0.00022545 -0.00046484 -0.00015490
3.22186433 5.38907808 -5.40641740
0.00001872 -0.00059233 0.00018903
-15.94488291 -8.89891736 10.86778598
0.00022998 0.00017300 -0.00023105
-16.15137631 -6.57818406 12.62688109
0.00027750 -0.00036290 -0.00091379
-4.17685417 -5.75443223 -27.61447792
0.00044297 -0.00018739 -0.00018996
-4.11482871 -6.61013503 -24.90924808
-0.00092603 0.00005922 -0.00056752
24.15768106 -9.69066887 22.76254166
0.00009252 -0.00072172 -0.00002364
27.13330146 -9.17591233 21.72379205
-0.00042515 -0.00000280 0.00096043
0.09030481 -9.28944604 -8.34506796
-0.00025401 -0.00087350 0.00034445
-2.72248620 -10.01275200 -8.87961072
0.00032025 0.00047061 -0.00032565
-14.40008709 24.64556292 -7.55796890
0.00066325 0.00076721 -0.00019534
-15.56071743 27.29290469 -7.08250782
-0.00031979 -0.00059218 0.00082073
-6.48042435 10.76869450 1.18949120
0.00022451 0.00058443 0.00020908
-4.91135846 10.38814417 3.51316480
0.00073014 -0.00090247 -0.00007765
-22.06533156 -1.68170000 6.01787010
-0.00155224 -0.00104040 0.00116065
-23.66829741 -2.26026540 3.51386493
0.00007693 -0.00015124 -0.00084723
7.70100463 -7.46601398 -23.66642309
0.00066832 -0.00006760 -0.00076245
7.96590972 -7.61978622 -26.51248625
0.00102628 0.00029845 0.00037704
10.19444678 -12.23837268 6.45292005
0.00067597 -0.00044742 0.00068531
10.47595247 -11.40800884 3.36776088
-0.00111578 0.00104988 0.00010430
2.78343423 8.43759290 -21.08688141
-0.00018733 0.00055372 0.00063131
4.67426217 11.03267544 -20.49593594
0.00010774 -0.00019858 0.00045732
-3.30732811 4.49499317 16.79117130
0.00038426 0.00071264 0.00110865
-1.98800751 2.99156315 14.49406672
0.00018984 -0.00157839 -0.00038865
2.36876548 1.93467416 -3.36899594
-0.00028393 0.00001968 0.00007309
5.18226722 3.26985483 -3.37809064
-0.00007461 -0.00121611 0.00137842
1.41447227 -13.86245224 -1.48818131
-0.00125215 -0.00072173 -0.00080226
2.05157193 -16.76626831 -1.61594662
-0.00016211 -0.00116785 0.00014571
-10.90106139 -9.70754004 -6.62131106
-0.00042680 -0.00024123 -0.00041863
-8.22551707 -11.26354878 -6.38028054
-0.00040422 -0.00042291 0.00031342
5.81051662 8.58532735 -7.06505552
0.00029604 -0.00013119 0.00031272
7.81502137 10.53970210 -7.98442620
0.00034017 -0.00001614 -0.00009183
-11.88423767 -15.14776033 10.97875737
0.00072987 0.00269429 0.00054112
-11.02058040 -15.80721640 8.48524715
0.00108496 0.00034779 0.00030576
9.35163687 -5.35603665 -6.94208921
0.00050826 0.00065398 0.00208925
11.21982732 -5.04352475 -4.32492323
0.00074893 0.00063274 0.00007170
-24.92105729 -16.33720680 1.97137081
0.00095325 0.00034534 -0.00084365
-27.12882349 -17.94187679 3.00359269
0.00139820 -0.00067405 -0.00125888
6.38480525 1.12364388 -13.35878414
0.00058201 0.00008742 -0.00009471
8.05376519 2.84434794 -11.55384681
0.00039887 0.00003738 -0.00098379
7.14767351 -4.05238459 8.75992250
-0.00083577 0.00109915 -0.00080367
6.96284958 -3.29200016 5.92365361
0.00025096 0.00077701 -0.00027647
-2.42007121 -14.69891593 10.29788485
0.00082392 -0.00005184 -0.00140012
-4.77980926 -13.53588810 11.66905211
0.00077029 0.00126605 -0.00087701
-12.06390667 -6.39223451 -12.38602036
-0.00036545 -0.00070496 -0.00020817
-9.30564746 -7.37241212 -12.04103753
-0.00010626 -0.00033301 0.00030141
-5.92767783 1.21420694 3.75946654
-0.00094293 0.00032365 0.00029163
-6.62947947 -1.19939292 5.60265381
-0.00053204 -0.00054611 0.00064146
14.59986435 7.68221727 -1.74376304
-0.00040620 0.00030165 -0.00005733
15.94995216 10.04338890 -2.93774688
0.00008885 -0.00042276 -0.00052949
6.11314268 -13.87603402 9.70699204
-0.00042475 0.00021545 0.00111765
4.94547087 -11.29813529 9.02339962
0.00020522 -0.00035079 0.00107613
17.23594016 -19.27618597 13.17998868
0.00028169 0.00042252 -0.00007421
17.77024125 -18.96627997 10.41164002
-0.00007520 0.00008713 -0.00034588
-20.96849234 14.03745210 -4.92008038
-0.00014869 0.00138036 -0.00113966
-19.17273905 12.56462597 -6.77682420
-0.00078764 -0.00097877 -0.00060596
-1.15230996 9.12070881 -9.35611153
0.00048050 -0.00032261 -0.00042917
0.97944747 10.57538141 -8.02993403
0.00002568 0.00017975 -0.00045159
-17.84361120 17.34448420 -20.02858114
-0.00003577 -0.00011495 -0.00112812
-19.31254042 19.94471641 -20.58605739
-0.00038670 -0.00017545 -0.00135845
7.25133330 7.46546464 2.78658812
-0.00022238 0.00012662 0.00066700
9.92248972 8.16285666 1.96015881
-0.00077570 -0.00003506 0.00036865
4.76811238 0.81873160 -7.79706782
-0.00095869 0.00029034 0.00058452
2.71361282 0.01699656 -9.90676963
0.00001668 -0.00060341 0.00009090
-3.81294642 0.15884512 -3.78588004
-0.00028464 -0.00043023 0.00016436
-4.43658447 -2.08766885 -2.03431945
0.00103479 0.00051972 0.00082549
-3.17611167 -9.46777907 25.06935035
0.00017837 -0.00011735 -0.00023943
-2.27597411 -6.83528843 25.83856635
-0.00009477 -0.00060029 0.00010742
-18.71432106 20.01193093 -8.17695621
0.00015424 -0.00025203 0.00034542
-18.76372482 17.10038529 -7.60238373
0.00034337 -0.00018450 0.00055973
10.64073092 -14.92446649 -4.93094364
0.00000575 -0.00014882 -0.00000005
12.18244061 -13.71144239 -6.75979287
0.00004397 -0.00073841 0.00007895
1.67794156 23.28703959 10.23856050
-0.00122273 0.00018830 -0.00049277
3.61501135 21.03953533 8.94910550
-0.00045404 0.00039591 0.00089857
-1.42363187 -6.90595328 -12.32556282
0.00076573 0.00165848 0.00012513
-0.27992959 -4.49113824 -13.58270364
-0.00012190 -0.00020911 0.00033138
-11.10113809 14.89854336 4.20201430
-0.00024827 -0.00042551 -0.00056396
-8.31064985 14.58882137 3.32679093
-0.00066010 -0.00009211 -0.00149215
-8.41456310 -3.06920792 13.05136053
0.00066061 -0.00028715 0.00027902
-6.59349232 -0.82545875 12.75034183
-0.00059334 -0.00033048 -0.00063091
19.62626475 -3.39765704 -18.24548019
-0.00020324 0.00033872 -0.00034106
20.44987347 -5.53973429 -16.89620048
0.00123760 -0.00021735 0.00070112
-27.43560104 6.16975328 21.12884855
-0.00023137 -0.00003276 0.00001203
-25.27139646 7.16688404 19.69827316
0.00007104 0.00029254 0.00084883
5.44811019 5.36711851 8.78161212
-0.00042760 -0.00006866 -0.00086532
4.50612428 7.46902985 6.88880558
0.00019670 0.00102577 0.00029934
-21.43618048 2.15491350 3.79995459
0.00042612 0.00131914 0.00001612
-20.61031499 3.19479138 1.08993599
-0.00011009 -0.00080878 -0.00012142
8.34186861 1.79438168 0.23180289
0.00049753 0.00035693 0.00032904
8.01117541 4.79535227 0.06372719
-0.00066811 -0.00010160 -0.00143129
-9.28268139 -0.59840225 19.43450692
-0.00014463 0.00038888 0.00084242
-8.88361902 0.62774960 16.90466188
0.00030383 0.00156033 0.00002558
11.31956750 28.99286390 -9.01265879
0.00009037 0.00013060 0.00050166
13.19226805 27.64630747 -11.16619231
0.00001924 -0.00040097 0.00038052
14.25687023 3.05450377 -3.47541907
0.00050210 -0.00055025 -0.00058931
12.42871523 3.86298758 -1.67853576
-0.00171573 -0.00040219 -0.00061425
18.46140093 2.01329651 0.18621571
0.00038169 -0.00045420 -0.00053079
16.08116401 3.83688612 0.58913100
0.00061547 -0.00042423 -0.00104689
14.55016417 -4.92929097 -1.66767224
-0.00121005 -0.00030749 -0.00000188
12.86880388 -3.57018848 0.40223924
0.00008074 0.00015899 0.00011673
-26.77824922 25.57583416 -16.36306536
0.00045366 0.00010394 0.00049187
-24.99294736 27.83090718 -17.00357230
-0.00043824 -0.00039875 0.00009846
8.54453066 -25.54003854 2.39456692
0.00012034 0.00079397 -0.00028353
10.70654363 -24.17485534 3.70471893
-0.00034770 -0.00116002 -0.00051840